(anthracen-2-yl)boronic acid

• ChemBase ID: 293699
• Molecular Formular: C14H11BO2
• Molecular Mass: 222.04694
• Monoisotopic Mass: 222.08520999
• SMILES: OB(c1ccc2cc3ccccc3cc2c1)O
• Canonical SMILES: OB(c1ccc2c(c1)cc1c(c2)cccc1)O
• InChI: InChI=1S/C14H11BO2/c16-15(17)14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,16-17H
• InChIKey: PKWBMOXZIMVOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (anthracen-2-yl)boronic acid
• IUPAC Traditional name: anthracen-2-ylboronic acid
• Synonyms: Anthracen-2-ylboronic acid; 2-ANTHRACENEBORONIC ACID

Database IDs

• CAS Number: 141981-64-8
• MDL Number: MFCD07784001
• PubChem SID: 180679230
• PubChem CID: 9855952

CALCULATED PROPERTIES

• Acid pKa: 8.704041
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6439302
• LogD (pH = 7.4): 3.6232657
• Log P: 3.6442
• Molar Refractivity: 63.5039 cm^3
• Polarizability: 28.750473 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%